4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]oxane-4-carboxylic acid

• ChemBase编号: 574710
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC2(C(=O)O)CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-12-11-13(2)21(20-12)15-5-3-14(4-6-15)16(22)19-18(17(23)24)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,19,22)(H,23,24)
• InChIKey: JQLPZKBNWQLJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]oxane-4-carboxylic acid
• IUPAC传统名: 4-[4-(3,5-dimethylpyrazol-1-yl)benzamido]oxane-4-carboxylic acid
• 别名: 4-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5990276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88147503
• LogD (pH = 7.4): -2.2499194
• Log P: 0.71523535
• 摩尔折射率: 92.7359 cm^3
• 极化性: 35.318928 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.03
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4